DF分子基态(x^1∑^+)的量子化学从头计算  

Quantum chemistry ab initio and the ground state(x^1∑^+)of DF

作　　者：庞礼军[1] 汪荣凯[1] 令狐荣锋[1] 徐梅[1] 沈光先[1] 杨向东[2] 

机构地区：[1]贵州师范大学理学院 [2]四川大学原子与分子物理研究所,四川成都610065

出　　处：《贵州师范大学学报（自然科学版）》2006年第4期64-67,共4页Journal of Guizhou Normal University：Natural Sciences

基　　金：国家自然科学基金资助项目(批准号:10574096);贵州省教育厅自然科学重点项目(批准号:2005105);中国物理教育学会基金资助项目(资助号:35120)

摘　　要：用ab in itio计算方法:CCSD(T)/6-311++G**,CCSD(T)/cc-pvdz,QC ISD(T)/6-311++G**,QC ISD(T)/cc-pvdz,对DF分子的基态进行优化计算,优化的平衡间距分别为0.091 599 872nm,0.091 971495nm,0.091 623 623nm,0.091 978 183nm,与实验值0.091 694 000nm基本吻合,误差小于0.000 28。采用标准Murrell—Sorb ie函数用非线性最小二乘法拟合,得到了DF分子势能函数的解析表达式,通过De、a1、a2、a3计算出力常数及光谱常数,计算数据与实验数据吻合得相当好。The equilibrium structure and dissociation energy of DF molecule at the ground state are calculated and optimized using quantum chemistry methods CCSD （T）and QCISD（T） at the 6-311 ＋ ＋ G ＊ ＊ and cc-pvdz basis set. The equilibrium nuclear distance is in good argeement with experiment data. The analytic potential energy function of DF at the ground state is derived by least square fitting to the Murrell-Sorbie function, and the force constants and the optical constants are calculated. The calculating results are in good agreement with the experiment data.

关 键 词：DF分子 基态 量子化学从头计算 

分 类 号：O561.4[理学—原子与分子物理]